CID 16730027

(s)-lactic acid, 2-[[[4-[[(4r,5s,6s,7r)-hexahydro-5,6-dihydroxy-2-oxo-1,3,7-tris(phenylmethyl)-1h-1,3-diazepin-4-yl]methyl]phenoxy]methyl]hydroxyphosphinyl]-, ethyl ester, (2s)-

Structural Information

Molecular Formula
C39H45N2O9P
SMILES
CCOC(=O)[C@H](C)OP(=O)(COC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)O)O)O
InChI
InChI=1S/C39H45N2O9P/c1-3-48-38(44)28(2)50-51(46,47)27-49-33-21-19-30(20-22-33)24-35-37(43)36(42)34(23-29-13-7-4-8-14-29)40(25-31-15-9-5-10-16-31)39(45)41(35)26-32-17-11-6-12-18-32/h4-22,28,34-37,42-43H,3,23-27H2,1-2H3,(H,46,47)/t28-,34+,35+,36-,37-/m0/s1
InChIKey
MZBKVXVIXOCFSD-ZTOBJXLXSA-N
Compound name
[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.28625 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.29353 269.9
[M+Na]+ 739.27547 266.2
[M-H]- 715.27897 276.7
[M+NH4]+ 734.32007 261.5
[M+K]+ 755.24941 270.8
[M+H-H2O]+ 699.28351 253.7
[M+HCOO]- 761.28445 279.9
[M+CH3COO]- 775.30010 272.9
[M+Na-2H]- 737.26092 260.6
[M]+ 716.28570 268.1
[M]- 716.28680 268.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.